#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:57:55 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566970.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566970
loop_
_publ_author_name
'Ríos, Pablo'
'See, Matthew S.'
'Handford, Rex C.'
'Teat, Simon J.'
'Tilley, T. Don'
_publ_section_title
;
 Robust dicopper(i) μ-boryl complexes supported by a dinucleating
 naphthyridine-based ligand.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6619
_journal_page_last               6625
_journal_paper_doi               10.1039/d2sc00848c
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C78 H69 B2 Cu4 F16 N14 O12.5 S4'
_chemical_formula_weight         2110.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.48590(10)
_cell_length_b                   32.2974(3)
_cell_length_c                   21.2406(2)
_cell_measurement_reflns_used    52590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.4150
_cell_measurement_theta_min      3.4770
_cell_volume                     8565.14(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            122461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         3.438
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       plate
_exptl_crystal_F_000             4276
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         17501
_refine_ls_number_restraints     1299
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1627P)²+18.0029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2561
_refine_ls_wR_factor_ref         0.2677
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14574
_reflns_number_total             17501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00848c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1566968--1566970.cif.'
_cod_original_cell_volume        8565.15(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C78 H69 B2 Cu4 F16 N14 O12.50 S4'
_cod_database_code               1566970
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.798
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.39258(6) 0.34705(2) 0.88095(3) 0.0488(2) Uani 1 1 d . . . . .
Cu1 Cu 0.46718(6) 0.41100(2) 0.85817(3) 0.0493(2) Uani 1 1 d . . . . .
Cu1A Cu 0.89058(5) 0.34249(2) 0.63881(4) 0.0530(2) Uani 1 1 d . . . . .
Cu2A Cu 0.87525(6) 0.39294(3) 0.56112(4) 0.0597(2) Uani 1 1 d . . . . .
F1A F 0.7882(2) 0.21574(10) 0.68738(15) 0.0615(7) Uani 1 1 d . . . . .
F2 F 0.3078(3) 0.22716(10) 0.79497(14) 0.0626(8) Uani 1 1 d . . . . .
F2A F 0.7176(3) 0.41824(14) 0.37746(15) 0.0800(11) Uani 1 1 d . . . . .
F1 F 0.6157(4) 0.48212(12) 0.70424(19) 0.0861(12) Uani 1 1 d . . . . .
O1A O 1.0869(3) 0.39464(12) 0.62965(19) 0.0594(9) Uani 1 1 d . . . . .
N1 N 0.4974(3) 0.39097(12) 0.76681(18) 0.0463(8) Uani 1 1 d . . . . .
N2 N 0.4222(3) 0.32746(12) 0.78900(17) 0.0443(8) Uani 1 1 d . . . . .
O2 O 0.5050(4) 0.38691(12) 0.99218(17) 0.0662(10) Uani 1 1 d . . . . .
O2A O 0.9568(3) 0.42773(14) 0.6858(2) 0.0710(11) Uani 1 1 d . . . . .
N1A N 0.7880(3) 0.30408(14) 0.58773(19) 0.0505(9) Uani 1 1 d . . . . .
N4A N 0.8091(3) 0.32394(13) 0.72069(19) 0.0507(9) Uani 1 1 d . . . . .
N3 N 0.4160(3) 0.46682(13) 0.8202(2) 0.0538(10) Uani 1 1 d . . . . .
N6 N 0.4376(3) 0.28870(13) 0.91339(18) 0.0489(9) Uani 1 1 d . . . . .
N3A N 0.9896(3) 0.29084(14) 0.65268(19) 0.0505(9) Uani 1 1 d . . . . .
O1 O 0.3339(4) 0.40978(14) 0.97826(19) 0.0718(11) Uani 1 1 d . . . . .
N5 N 0.2374(3) 0.32217(15) 0.87030(19) 0.0561(10) Uani 1 1 d . . . . .
N4 N 0.6208(3) 0.43738(14) 0.8587(2) 0.0581(11) Uani 1 1 d . . . . .
N2A N 0.7714(3) 0.35445(16) 0.5114(2) 0.0559(10) Uani 1 1 d . . . . .
N6A N 0.7764(3) 0.44294(16) 0.5383(2) 0.0584(11) Uani 1 1 d . . . . .
N5A N 0.9511(4) 0.40586(16) 0.4745(3) 0.0651(12) Uani 1 1 d . . . . .
C8 C 0.4763(3) 0.35170(15) 0.7470(2) 0.0433(9) Uani 1 1 d . . . . .
C1A C 0.7681(3) 0.26708(18) 0.6088(2) 0.0526(12) Uani 1 1 d . . . . .
C4 C 0.5067(4) 0.33701(16) 0.6879(2) 0.0490(10) Uani 1 1 d . . . . .
C9A C 0.8205(4) 0.25576(16) 0.6722(2) 0.0505(11) Uani 1 1 d . . . . .
C15A C 0.7824(4) 0.28387(16) 0.7261(2) 0.0504(11) Uani 1 1 d . . . . .
C20 C 0.3341(4) 0.26532(17) 0.8219(2) 0.0537(11) Uani 1 1 d . . . . .
C7 C 0.3982(4) 0.28939(16) 0.7732(2) 0.0469(10) Uani 1 1 d . . . . .
C10A C 0.9430(4) 0.25518(16) 0.6673(2) 0.0483(10) Uani 1 1 d . . . . .
C5 C 0.4821(4) 0.29500(17) 0.6732(2) 0.0507(11) Uani 1 1 d . . . . .
H5 H 0.503368 0.283527 0.634086 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4029(4) 0.25584(16) 0.8812(2) 0.0492(10) Uani 1 1 d . . . . .
C1 C 0.5466(4) 0.41613(17) 0.7271(2) 0.0545(11) Uani 1 1 d . . . . .
C30 C 0.4960(4) 0.28252(17) 0.9655(2) 0.0535(11) Uani 1 1 d . . . . .
H30 H 0.520647 0.305886 0.988678 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4706(5) 0.48330(16) 0.7731(3) 0.0582(12) Uani 1 1 d . . . . .
C8A C 0.7472(4) 0.31575(19) 0.5308(2) 0.0560(13) Uani 1 1 d . . . . .
C21 C 0.2295(4) 0.28663(19) 0.8380(2) 0.0551(12) Uani 1 1 d . . . . .
C14A C 1.0974(4) 0.29161(19) 0.6454(2) 0.0543(12) Uani 1 1 d . . . . .
H14A H 1.131327 0.316977 0.634898 0.065 Uiso 1 1 calc R U . . .
C7A C 0.7347(4) 0.3669(2) 0.4552(3) 0.0621(14) Uani 1 1 d . . . . .
C16A C 0.7259(4) 0.26794(19) 0.7757(3) 0.0572(12) Uani 1 1 d . . . . .
H16A H 0.708048 0.239371 0.777335 0.069 Uiso 1 1 calc R U . . .
C27A C 0.6608(4) 0.4746(2) 0.4615(3) 0.0655(15) Uani 1 1 d . . . . .
H27A H 0.628863 0.474047 0.420788 0.079 Uiso 1 1 calc R U . . .
C6 C 0.4286(4) 0.27150(16) 0.7151(2) 0.0509(11) Uani 1 1 d . . . . .
H6 H 0.411556 0.243485 0.705780 0.061 Uiso 1 1 calc R U . . .
C27 C 0.4267(4) 0.21578(18) 0.8992(3) 0.0578(12) Uani 1 1 d . . . . .
H27 H 0.402187 0.192968 0.874768 0.069 Uiso 1 1 calc R U . . .
C30A C 0.7528(4) 0.47386(18) 0.5779(3) 0.0596(13) Uani 1 1 d . . . . .
H30A H 0.784881 0.473757 0.618639 0.071 Uiso 1 1 calc R U . . .
C11A C 1.0004(4) 0.21885(18) 0.6771(2) 0.0552(12) Uani 1 1 d . . . . .
H11A H 0.965487 0.193965 0.689051 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5217(5) 0.24369(19) 0.9869(3) 0.0607(13) Uani 1 1 d . . . . .
H29 H 0.563068 0.240304 1.024309 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5596(4) 0.36464(18) 0.6475(2) 0.0545(12) Uani 1 1 d . . . . .
H3 H 0.582063 0.355779 0.607080 0.065 Uiso 1 1 calc R U . . .
C26A C 0.7316(4) 0.4439(2) 0.4800(3) 0.0602(13) Uani 1 1 d . . . . .
C19A C 0.7794(4) 0.34978(17) 0.7670(2) 0.0545(12) Uani 1 1 d . . . . .
H19A H 0.797703 0.378250 0.763931 0.065 Uiso 1 1 calc R U . . .
C13A C 1.1589(4) 0.2564(2) 0.6529(2) 0.0581(13) Uani 1 1 d . . . . .
H13A H 1.234152 0.257509 0.646960 0.070 Uiso 1 1 calc R U . . .
C12A C 1.1107(4) 0.22010(19) 0.6689(2) 0.0589(13) Uani 1 1 d . . . . .
H12A H 1.152370 0.195735 0.674494 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6521(4) 0.45744(18) 0.8072(3) 0.0656(15) Uani 1 1 d . . . . .
C18A C 0.7228(5) 0.3363(2) 0.8190(3) 0.0624(14) Uani 1 1 d . . . . .
H18A H 0.703028 0.355319 0.851030 0.075 Uiso 1 1 calc R U . . .
C3A C 0.6601(4) 0.2497(2) 0.5193(3) 0.0674(16) Uani 1 1 d . . . . .
H3A H 0.615040 0.231148 0.496589 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5710(5) 0.45949(17) 0.7530(3) 0.0612(13) Uani 1 1 d . . . . .
C4A C 0.6826(4) 0.2886(2) 0.4945(3) 0.0605(14) Uani 1 1 d . . . . .
C20A C 0.7673(4) 0.4099(2) 0.4350(3) 0.0648(15) Uani 1 1 d . . . . .
C22 C 0.1307(4) 0.2701(2) 0.8203(2) 0.0642(15) Uani 1 1 d . . . . .
H22 H 0.126398 0.245071 0.797043 0.077 Uiso 1 1 calc R U . . .
C6A C 0.6717(4) 0.3416(2) 0.4155(3) 0.0701(17) Uani 1 1 d . . . . .
H6A H 0.648516 0.351240 0.375375 0.084 Uiso 1 1 calc R U . . .
C2A C 0.7031(4) 0.2379(2) 0.5766(3) 0.0594(13) Uani 1 1 d . . . . .
H2A H 0.689520 0.211310 0.593780 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3297(4) 0.48701(18) 0.8420(3) 0.0634(14) Uani 1 1 d . . . . .
H14 H 0.290375 0.475298 0.875723 0.076 Uiso 1 1 calc R U . . .
C5A C 0.6452(4) 0.3038(2) 0.4353(3) 0.0692(17) Uani 1 1 d . . . . .
H5A H 0.600871 0.286767 0.409543 0.083 Uiso 1 1 calc R U . . .
C21A C 0.8888(4) 0.4121(2) 0.4242(3) 0.0641(14) Uani 1 1 d . . . . .
C2 C 0.5783(5) 0.40423(19) 0.6668(3) 0.0611(13) Uani 1 1 d . . . . .
H2 H 0.612418 0.423457 0.639752 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0392(4) 0.2911(3) 0.8375(3) 0.076(2) Uani 1 1 d . . . . .
H23 H -0.029219 0.280812 0.825457 0.092 Uiso 1 1 calc R U . . .
C19 C 0.6892(5) 0.4344(2) 0.9073(4) 0.0750(18) Uani 1 1 d . . . . .
H19 H 0.668342 0.419121 0.943339 0.090 Uiso 1 1 calc R U . . .
C25 C 0.1484(4) 0.3417(2) 0.8872(3) 0.0633(14) Uani 1 1 d . . . . .
H25 H 0.154662 0.366607 0.910645 0.076 Uiso 1 1 calc R U . . .
C17A C 0.6956(4) 0.2949(2) 0.8238(3) 0.0636(14) Uani 1 1 d . . . . .
H17A H 0.657077 0.285034 0.859067 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4868(5) 0.20945(19) 0.9532(3) 0.0648(14) Uani 1 1 d . . . . .
H28 H 0.503765 0.182231 0.967030 0.078 Uiso 1 1 calc R U . . .
C28A C 0.6373(4) 0.5059(2) 0.5032(3) 0.0659(15) Uani 1 1 d . . . . .
H28A H 0.589216 0.527392 0.491291 0.079 Uiso 1 1 calc R U . . .
C29A C 0.6842(5) 0.5058(2) 0.5623(3) 0.0638(13) Uani 1 1 d . . . . .
H29A H 0.669617 0.527262 0.591593 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2965(5) 0.5248(2) 0.8164(4) 0.079(2) Uani 1 1 d . . . . .
H13 H 0.235846 0.538776 0.832760 0.094 Uiso 1 1 calc R U . . .
C11 C 0.4417(7) 0.52060(19) 0.7449(3) 0.0778(19) Uani 1 1 d . . . . .
H11 H 0.481480 0.531786 0.710988 0.093 Uiso 1 1 calc R U . . .
C24 C 0.0474(5) 0.3273(3) 0.8723(3) 0.0734(17) Uani 1 1 d . . . . .
H24 H -0.014781 0.341700 0.885493 0.088 Uiso 1 1 calc R U . . .
C32 C 0.4772(7) 0.40678(19) 1.0508(3) 0.0738(17) Uani 1 1 d . . . . .
C12 C 0.3511(7) 0.5411(2) 0.7686(4) 0.088(2) Uani 1 1 d . . . . .
H12 H 0.328765 0.566660 0.750546 0.105 Uiso 1 1 calc R U . . .
C25A C 1.0568(5) 0.4077(2) 0.4684(4) 0.0738(17) Uani 1 1 d . . . . .
H25A H 1.101419 0.403783 0.504344 0.089 Uiso 1 1 calc R U . . .
C31A C 1.1391(5) 0.4269(3) 0.6654(3) 0.0817(17) Uani 1 1 d . . . . .
C31 C 0.3571(7) 0.4058(2) 1.0471(3) 0.0776(19) Uani 1 1 d . . . . .
C22A C 0.9289(6) 0.4194(3) 0.3651(4) 0.0820(19) Uani 1 1 d . . . . .
H22A H 0.882446 0.422961 0.329871 0.098 Uiso 1 1 calc R U . . .
C36 C 0.5283(7) 0.3826(2) 1.1045(3) 0.0812(19) Uani 1 1 d . . . . .
H36A H 0.497654 0.391708 1.144500 0.122 Uiso 1 1 calc R U . . .
H36B H 0.605752 0.387601 1.105100 0.122 Uiso 1 1 calc R U . . .
H36C H 0.514534 0.353016 1.098587 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7897(6) 0.4530(3) 0.9070(5) 0.091(2) Uani 1 1 d . . . . .
H18 H 0.835689 0.451265 0.942788 0.109 Uiso 1 1 calc R U . . .
C32A C 1.0574(5) 0.4402(2) 0.7153(4) 0.0754(17) Uani 1 1 d . . . . .
C24A C 1.1036(6) 0.4154(2) 0.4103(5) 0.091(2) Uani 1 1 d . . . . .
H24A H 1.179297 0.416449 0.406495 0.109 Uiso 1 1 calc R U . . .
B1 B 0.4213(6) 0.3929(2) 0.9484(3) 0.0588(14) Uani 1 1 d . . . . .
B1A B 0.9761(5) 0.3978(2) 0.6390(3) 0.0604(15) Uani 1 1 d . . . . .
C35A C 1.0529(6) 0.4845(3) 0.7326(4) 0.090(2) Uani 1 1 d . . . . .
H35D H 1.124831 0.494112 0.744247 0.135 Uiso 1 1 calc R U . . .
H35E H 1.004854 0.488070 0.768452 0.135 Uiso 1 1 calc R U . . .
H35F H 1.026002 0.500608 0.696746 0.135 Uiso 1 1 calc R U . . .
C23A C 1.0389(6) 0.4214(3) 0.3586(5) 0.095(2) Uani 1 1 d . . . . .
H23A H 1.069381 0.426859 0.318637 0.113 Uiso 1 1 calc R U . . .
C34 C 0.3085(6) 0.3644(2) 1.0675(3) 0.0792(18) Uani 1 1 d . . . . .
H34A H 0.348266 0.341590 1.048189 0.119 Uiso 1 1 calc R U . . .
H34B H 0.233307 0.363097 1.053944 0.119 Uiso 1 1 calc R U . . .
H34C H 0.312812 0.361928 1.113459 0.119 Uiso 1 1 calc R U . . .
C16 C 0.7515(5) 0.4761(3) 0.8021(4) 0.092(2) Uani 1 1 d . . . . .
H16 H 0.772623 0.490093 0.764863 0.111 Uiso 1 1 calc R U . . .
C35 C 0.5247(9) 0.4507(2) 1.0494(4) 0.107(3) Uani 1 1 d . . . . .
H35A H 0.475880 0.469135 1.026401 0.160 Uiso 1 1 calc R U . . .
H35B H 0.594139 0.450040 1.028262 0.160 Uiso 1 1 calc R U . . .
H35C H 0.534377 0.460778 1.092551 0.160 Uiso 1 1 calc R U . . .
C17 C 0.8202(5) 0.4731(3) 0.8557(5) 0.107(3) Uani 1 1 d . . . . .
H17 H 0.888923 0.485735 0.854805 0.128 Uiso 1 1 calc R U . . .
C36A C 1.0701(8) 0.4128(4) 0.7737(5) 0.125(4) Uani 1 1 d . . . . .
H36D H 1.099309 0.385818 0.761414 0.187 Uiso 1 1 calc R U . . .
H36E H 1.000170 0.408823 0.793373 0.187 Uiso 1 1 calc R U . . .
H36F H 1.119143 0.426103 0.803814 0.187 Uiso 1 1 calc R U . . .
C33 C 0.2992(9) 0.4409(3) 1.0807(4) 0.118(4) Uani 1 1 d . . . . .
H33A H 0.323228 0.442026 1.124752 0.177 Uiso 1 1 calc R U . . .
H33B H 0.221782 0.435892 1.079089 0.177 Uiso 1 1 calc R U . . .
H33C H 0.315323 0.467215 1.059993 0.177 Uiso 1 1 calc R U . . .
C33A C 1.2477(7) 0.4173(4) 0.6783(7) 0.153(4) Uani 1 1 d . . . . .
H33D H 1.279788 0.439428 0.703814 0.229 Uiso 1 1 calc R U . . .
H33E H 1.286566 0.414739 0.638649 0.229 Uiso 1 1 calc R U . . .
H33F H 1.251887 0.391089 0.701446 0.229 Uiso 1 1 calc R U . . .
C34A C 1.1453(10) 0.4654(3) 0.6158(5) 0.119(3) Uani 1 1 d . . . . .
H34D H 1.072900 0.475915 0.607337 0.178 Uiso 1 1 calc R U . . .
H34E H 1.177045 0.455829 0.576354 0.178 Uiso 1 1 calc R U . . .
H34F H 1.189475 0.487568 0.633817 0.178 Uiso 1 1 calc R U . . .
N7 N 0.4275(6) 0.1363(2) 0.6062(3) 0.0631(15) Uani 0.647(7) 1 d D U P A 1
S1 S 0.4268(3) 0.17645(13) 0.56323(19) 0.0539(8) Uani 0.647(7) 1 d D U P A 1
O3 O 0.5086(4) 0.16701(18) 0.5217(3) 0.0915(13) Uani 1 1 d D U . . .
O4 O 0.4202(6) 0.21554(19) 0.5912(3) 0.0604(16) Uani 0.647(7) 1 d D U P A 1
C37 C 0.3049(7) 0.1717(3) 0.5153(4) 0.0646(16) Uani 0.647(7) 1 d D U P A 1
F3 F 0.3055(6) 0.2000(2) 0.4702(3) 0.0799(18) Uani 0.647(7) 1 d D U P A 1
F4 F 0.3043(6) 0.1355(2) 0.4848(3) 0.0802(18) Uani 0.647(7) 1 d D U P A 1
F5 F 0.2214(5) 0.1745(3) 0.5505(3) 0.0803(18) Uani 0.647(7) 1 d D U P A 1
S2 S 0.3991(2) 0.13742(9) 0.67660(13) 0.0646(7) Uani 0.688(5) 1 d D U P A 1
O5 O 0.3793(7) 0.0970(2) 0.6985(3) 0.084(2) Uani 0.688(5) 1 d D U P A 1
O6 O 0.3316(4) 0.1701(2) 0.6973(3) 0.0693(16) Uani 0.688(5) 1 d D U P A 1
C38 C 0.5274(7) 0.1489(3) 0.7127(4) 0.070(2) Uani 0.688(5) 1 d D U P A 1
F6 F 0.5706(4) 0.1838(2) 0.6897(3) 0.0807(16) Uani 0.688(5) 1 d D U P A 1
F7 F 0.5972(5) 0.1185(2) 0.7059(3) 0.0963(19) Uani 0.688(5) 1 d D U P A 1
F8 F 0.5158(7) 0.1556(3) 0.7762(3) 0.0846(19) Uani 0.688(5) 1 d D U P A 1
N7A N 0.3809(15) 0.1679(5) 0.6304(7) 0.064(2) Uani 0.227(7) 1 d D U P A 2
S1A S 0.4211(11) 0.1818(5) 0.5612(6) 0.0632(19) Uani 0.227(7) 1 d D U P A 2
O4A O 0.4123(16) 0.2262(4) 0.5633(9) 0.060(4) Uani 0.227(7) 1 d D U P A 2
C37A C 0.2997(13) 0.1697(6) 0.5164(8) 0.065(2) Uani 0.227(7) 1 d D U P A 2
F3A F 0.3142(15) 0.1779(7) 0.4564(7) 0.076(3) Uani 0.227(7) 1 d D U P A 2
F4A F 0.2745(15) 0.1295(5) 0.5177(10) 0.079(3) Uani 0.227(7) 1 d D U P A 2
F5A F 0.2191(14) 0.1929(6) 0.5331(10) 0.075(4) Uani 0.227(7) 1 d D U P A 2
S2A S 0.3952(8) 0.1253(3) 0.6602(4) 0.090(2) Uani 0.312(5) 1 d D U P A 2
O5A O 0.4073(15) 0.0925(4) 0.6179(7) 0.094(4) Uani 0.312(5) 1 d D U P A 2
O6A O 0.3223(12) 0.1209(5) 0.7111(6) 0.080(3) Uani 0.312(5) 1 d D U P A 2
C38A C 0.5211(12) 0.1278(6) 0.6984(8) 0.086(3) Uani 0.312(5) 1 d D U P A 2
F6A F 0.5965(11) 0.1418(6) 0.6591(7) 0.106(4) Uani 0.312(5) 1 d D U P A 2
F7A F 0.5495(15) 0.0914(5) 0.7215(8) 0.111(4) Uani 0.312(5) 1 d D U P A 2
F8A F 0.5220(16) 0.1560(6) 0.7468(9) 0.098(4) Uani 0.312(5) 1 d D U P A 2
N7' N 0.381(3) 0.1366(14) 0.6053(4) 0.067(2) Uiso 0.088(3) 1 d D U P A 3
S1' S 0.4101(9) 0.1437(4) 0.5313(5) 0.056(2) Uiso 0.088(3) 1 d D U P A 3
O4' O 0.387(3) 0.1105(9) 0.4912(16) 0.086(7) Uiso 0.088(3) 1 d D U P A 3
C37' C 0.3131(17) 0.1823(8) 0.5054(13) 0.066(3) Uiso 0.088(3) 1 d D U P A 3
F3' F 0.361(3) 0.2085(10) 0.4663(16) 0.069(5) Uiso 0.088(3) 1 d D U P A 3
F4' F 0.275(3) 0.2053(10) 0.5520(15) 0.079(4) Uiso 0.088(3) 1 d D U P A 3
F5' F 0.236(2) 0.1623(11) 0.4768(17) 0.080(4) Uiso 0.088(3) 1 d D U P A 3
S2' S 0.3991(2) 0.13742(9) 0.67660(13) 0.0646(7) Uani 0.088(3) 1 d D . P A 3
N7B N 1.4303(7) 0.3483(3) 0.4079(4) 0.071(2) Uani 0.534(3) 1 d D . P B 1
S1B S 1.39336(17) 0.36954(7) 0.47442(9) 0.0446(5) Uani 0.534(3) 1 d D . P B 1
O3A O 1.4913(5) 0.3782(3) 0.5041(3) 0.0637(16) Uani 0.534(3) 1 d D . P B 1
O4B O 1.3119(7) 0.3976(3) 0.4693(4) 0.081(2) Uani 0.534(3) 1 d D . P B 1
C37B C 1.3428(8) 0.3242(3) 0.5137(5) 0.0645(16) Uani 0.534(3) 1 d D . P B 1
F5B F 1.2512(6) 0.3128(3) 0.4869(4) 0.091(2) Uani 0.534(3) 1 d D . P B 1
F3B F 1.3221(5) 0.3367(2) 0.5731(3) 0.0760(16) Uani 0.534(3) 1 d D . P B 1
F4B F 1.4185(7) 0.2960(3) 0.5177(6) 0.110(3) Uani 0.534(3) 1 d D . P B 1
S2B S 1.3588(3) 0.33339(11) 0.34962(16) 0.0790(9) Uani 0.534(3) 1 d D . P B 1
O6B O 1.2413(6) 0.3363(3) 0.3542(4) 0.0757(19) Uani 0.534(3) 1 d D . P B 1
O5B O 1.3958(10) 0.2994(3) 0.3178(5) 0.101(3) Uani 0.534(3) 1 d D . P B 1
C38B C 1.3908(9) 0.3766(3) 0.3006(5) 0.0764(18) Uani 0.534(3) 1 d D . P B 1
F7B F 1.3364(12) 0.3688(4) 0.2446(5) 0.108(3) Uani 0.534(3) 1 d D . P B 1
F6B F 1.4962(6) 0.3750(3) 0.2916(4) 0.090(2) Uani 0.534(3) 1 d D . P B 1
F8B F 1.3562(6) 0.4131(2) 0.3275(4) 0.089(2) Uani 0.534(3) 1 d D . P B 1
N7C N 1.3479(8) 0.3672(3) 0.4014(5) 0.084(3) Uani 0.466(3) 1 d D . P B 2
S1C S 1.3129(4) 0.31800(17) 0.4125(4) 0.132(2) Uani 0.466(3) 1 d D . P B 2
O3B O 1.3857(12) 0.2847(4) 0.4061(11) 0.167(6) Uani 0.466(3) 1 d D . P B 2
O4C O 1.2030(9) 0.3134(5) 0.4027(11) 0.166(6) Uani 0.466(3) 1 d D . P B 2
C37C C 1.3235(14) 0.3238(5) 0.4980(6) 0.156(4) Uani 0.466(3) 1 d D . P B 2
F3C F 1.2682(14) 0.3561(6) 0.5173(8) 0.196(6) Uani 0.466(3) 1 d D . P B 2
F4C F 1.4261(11) 0.3286(6) 0.5163(9) 0.185(5) Uani 0.466(3) 1 d D . P B 2
F5C F 1.2849(14) 0.2920(6) 0.5262(11) 0.245(7) Uani 0.466(3) 1 d D . P B 2
S2C S 1.41971(15) 0.37491(8) 0.34449(9) 0.0394(6) Uani 0.466(3) 1 d D . P B 2
O5C O 1.4851(9) 0.4103(3) 0.3511(5) 0.089(3) Uani 0.466(3) 1 d D . P B 2
O6C O 1.4689(9) 0.3363(4) 0.3247(8) 0.123(4) Uani 0.466(3) 1 d D . P B 2
C38C C 1.3206(10) 0.3856(4) 0.2876(5) 0.079(3) Uani 0.466(3) 1 d D . P B 2
F7C F 1.3685(11) 0.3897(7) 0.2319(4) 0.160(7) Uani 0.466(3) 1 d D . P B 2
F8C F 1.2720(5) 0.4213(2) 0.2975(3) 0.0678(17) Uani 0.466(3) 1 d D . P B 2
F9C F 1.2515(9) 0.3548(3) 0.2800(8) 0.140(6) Uani 0.466(3) 1 d . . P B 2
O7 O 0.494(2) 0.0011(5) 0.5154(8) 0.103(5) Uani 0.5 1 d D U P C -1
C42 C 0.5571(15) 0.0670(6) 0.4873(10) 0.097(6) Uani 0.5 1 d D U P C -1
H42A H 0.616408 0.080966 0.509172 0.145 Uiso 0.5 1 calc R U P C -1
H42B H 0.511216 0.087635 0.466747 0.145 Uiso 0.5 1 calc R U P C -1
H42C H 0.585866 0.048083 0.455577 0.145 Uiso 0.5 1 calc R U P C -1
C41 C 0.4931(12) 0.0430(4) 0.5338(7) 0.091(4) Uani 0.5 1 d D U P C -1
H41A H 0.524727 0.045916 0.576466 0.109 Uiso 0.5 1 calc R U P C -1
H41B H 0.418635 0.053508 0.534704 0.109 Uiso 0.5 1 calc R U P C -1
C40 C 0.4107(11) -0.0174(6) 0.5503(9) 0.112(6) Uani 0.5 1 d D U P C -1
H40A H 0.340772 -0.011540 0.529814 0.134 Uiso 0.5 1 calc R U P C -1
H40B H 0.409656 -0.005555 0.593266 0.134 Uiso 0.5 1 calc R U P C -1
C39 C 0.427(3) -0.0626(7) 0.5540(19) 0.22(2) Uani 0.5 1 d D U P C -1
H39A H 0.369620 -0.075204 0.578245 0.328 Uiso 0.5 1 calc R U P C -1
H39B H 0.427604 -0.074288 0.511389 0.328 Uiso 0.5 1 calc R U P C -1
H39C H 0.496347 -0.068315 0.574711 0.328 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu2 N2 89.18(16) . . ?
N6 Cu2 B1 111.8(2) . . ?
N2 Cu2 B1 145.6(2) . . ?
N6 Cu2 N5 86.32(18) . . ?
N2 Cu2 N5 87.43(16) . . ?
B1 Cu2 N5 119.7(2) . . ?
N6 Cu2 Cu1 140.13(12) . . ?
N2 Cu2 Cu1 89.97(11) . . ?
B1 Cu2 Cu1 56.27(18) . . ?
N5 Cu2 Cu1 133.46(13) . . ?
N3 Cu1 N1 88.03(17) . . ?
N3 Cu1 B1 120.9(2) . . ?
N1 Cu1 B1 145.2(2) . . ?
N3 Cu1 N4 85.85(17) . . ?
N1 Cu1 N4 87.54(18) . . ?
B1 Cu1 N4 111.6(2) . . ?
N3 Cu1 Cu2 137.11(13) . . ?
N1 Cu1 Cu2 89.68(11) . . ?
B1 Cu1 Cu2 56.29(17) . . ?
N4 Cu1 Cu2 136.83(13) . . ?
B1A Cu1A N1A 145.7(2) . . ?
B1A Cu1A N3A 112.4(2) . . ?
N1A Cu1A N3A 87.60(17) . . ?
B1A Cu1A N4A 119.6(2) . . ?
N1A Cu1A N4A 87.78(16) . . ?
N3A Cu1A N4A 86.93(16) . . ?
B1A Cu1A Cu2A 55.86(18) . . ?
N1A Cu1A Cu2A 90.10(13) . . ?
N3A Cu1A Cu2A 134.59(12) . . ?
N4A Cu1A Cu2A 138.31(12) . . ?
B1A Cu2A N2A 145.2(2) . . ?
B1A Cu2A N6A 118.7(2) . . ?
N2A Cu2A N6A 88.85(19) . . ?
B1A Cu2A N5A 113.9(2) . . ?
N2A Cu2A N5A 87.59(19) . . ?
N6A Cu2A N5A 85.05(18) . . ?
B1A Cu2A Cu1A 56.06(18) . . ?
N2A Cu2A Cu1A 89.34(14) . . ?
N6A Cu2A Cu1A 138.74(13) . . ?
N5A Cu2A Cu1A 136.03(14) . . ?
B1A O1A C31A 108.4(5) . . ?
C1 N1 C8 117.6(4) . . ?
C1 N1 Cu1 119.4(3) . . ?
C8 N1 Cu1 122.7(3) . . ?
C7 N2 C8 118.9(4) . . ?
C7 N2 Cu2 118.8(3) . . ?
C8 N2 Cu2 121.9(3) . . ?
B1 O2 C32 109.0(5) . . ?
B1A O2A C32A 110.0(5) . . ?
C1A N1A C8A 119.3(4) . . ?
C1A N1A Cu1A 119.1(3) . . ?
C8A N1A Cu1A 121.4(4) . . ?
C15A N4A C19A 117.8(5) . . ?
C15A N4A Cu1A 117.8(3) . . ?
C19A N4A Cu1A 124.4(4) . . ?
C10 N3 C14 119.0(5) . . ?
C10 N3 Cu1 118.9(4) . . ?
C14 N3 Cu1 122.2(4) . . ?
C26 N6 C30 118.6(4) . . ?
C26 N6 Cu2 117.8(3) . . ?
C30 N6 Cu2 123.6(4) . . ?
C10A N3A C14A 118.7(5) . . ?
C10A N3A Cu1A 117.6(3) . . ?
C14A N3A Cu1A 123.6(4) . . ?
B1 O1 C31 105.6(5) . . ?
C25 N5 C21 119.1(5) . . ?
C25 N5 Cu2 124.1(4) . . ?
C21 N5 Cu2 116.4(3) . . ?
C15 N4 C19 118.5(6) . . ?
C15 N4 Cu1 117.9(4) . . ?
C19 N4 Cu1 123.5(5) . . ?
C7A N2A C8A 118.4(5) . . ?
C7A N2A Cu2A 118.8(4) . . ?
C8A N2A Cu2A 122.6(3) . . ?
C30A N6A C26A 117.8(5) . . ?
C30A N6A Cu2A 124.3(4) . . ?
C26A N6A Cu2A 117.9(4) . . ?
C21A N5A C25A 119.2(6) . . ?
C21A N5A Cu2A 117.7(4) . . ?
C25A N5A Cu2A 123.1(5) . . ?
N1 C8 N2 115.2(4) . . ?
N1 C8 C4 122.7(4) . . ?
N2 C8 C4 122.1(4) . . ?
N1A C1A C2A 123.7(5) . . ?
N1A C1A C9A 116.1(4) . . ?
C2A C1A C9A 120.2(5) . . ?
C8 C4 C3 117.7(5) . . ?
C8 C4 C5 117.3(4) . . ?
C3 C4 C5 124.9(5) . . ?
F1A C9A C10A 107.1(4) . . ?
F1A C9A C1A 107.6(4) . . ?
C10A C9A C1A 111.1(4) . . ?
F1A C9A C15A 106.4(4) . . ?
C10A C9A C15A 111.9(4) . . ?
C1A C9A C15A 112.3(4) . . ?
N4A C15A C16A 123.8(5) . . ?
N4A C15A C9A 115.3(4) . . ?
C16A C15A C9A 120.9(5) . . ?
F2 C20 C21 107.1(4) . . ?
F2 C20 C7 107.1(4) . . ?
C21 C20 C7 112.3(4) . . ?
F2 C20 C26 106.6(4) . . ?
C21 C20 C26 112.2(4) . . ?
C7 C20 C26 111.2(4) . . ?
N2 C7 C6 122.9(4) . . ?
N2 C7 C20 115.2(4) . . ?
C6 C7 C20 121.9(4) . . ?
N3A C10A C11A 122.7(4) . . ?
N3A C10A C9A 116.4(4) . . ?
C11A C10A C9A 120.9(5) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N6 C26 C27 122.5(5) . . ?
N6 C26 C20 115.8(4) . . ?
C27 C26 C20 121.7(5) . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 C9 115.0(4) . . ?
C2 C1 C9 121.5(5) . . ?
N6 C30 C29 122.4(5) . . ?
N6 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N3 C10 C11 122.5(6) . . ?
N3 C10 C9 115.8(5) . . ?
C11 C10 C9 121.6(6) . . ?
N2A C8A N1A 116.4(4) . . ?
N2A C8A C4A 122.3(5) . . ?
N1A C8A C4A 121.2(6) . . ?
N5 C21 C22 121.8(5) . . ?
N5 C21 C20 116.4(4) . . ?
C22 C21 C20 121.8(5) . . ?
N3A C14A C13A 121.6(5) . . ?
N3A C14A H14A 119.2 . . ?
C13A C14A H14A 119.2 . . ?
N2A C7A C6A 123.0(6) . . ?
N2A C7A C20A 116.1(5) . . ?
C6A C7A C20A 120.9(5) . . ?
C15A C16A C17A 118.1(5) . . ?
C15A C16A H16A 120.9 . . ?
C17A C16A H16A 120.9 . . ?
C28A C27A C26A 119.0(5) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C5 C6 C7 118.9(5) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C26 C27 C28 118.8(5) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N6A C30A C29A 123.1(5) . . ?
N6A C30A H30A 118.4 . . ?
C29A C30A H30A 118.4 . . ?
C12A C11A C10A 117.8(5) . . ?
C12A C11A H11A 121.1 . . ?
C10A C11A H11A 121.1 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N6A C26A C27A 122.2(6) . . ?
N6A C26A C20A 115.9(5) . . ?
C27A C26A C20A 121.9(5) . . ?
N4A C19A C18A 122.3(5) . . ?
N4A C19A H19A 118.8 . . ?
C18A C19A H19A 118.8 . . ?
C12A C13A C14A 119.4(5) . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A H13A 120.3 . . ?
C13A C12A C11A 119.8(5) . . ?
C13A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
N4 C15 C16 123.1(7) . . ?
N4 C15 C9 116.2(5) . . ?
C16 C15 C9 120.7(7) . . ?
C17A C18A C19A 119.2(5) . . ?
C17A C18A H18A 120.4 . . ?
C19A C18A H18A 120.4 . . ?
C2A C3A C4A 120.3(5) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
F1 C9 C15 108.5(5) . . ?
F1 C9 C1 107.0(4) . . ?
C15 C9 C1 111.0(5) . . ?
F1 C9 C10 106.1(5) . . ?
C15 C9 C10 110.5(4) . . ?
C1 C9 C10 113.4(5) . . ?
C3A C4A C8A 118.0(5) . . ?
C3A C4A C5A 125.4(5) . . ?
C8A C4A C5A 116.6(6) . . ?
F2A C20A C7A 108.0(5) . . ?
F2A C20A C26A 106.3(5) . . ?
C7A C20A C26A 113.8(5) . . ?
F2A C20A C21A 107.0(5) . . ?
C7A C20A C21A 110.6(5) . . ?
C26A C20A C21A 110.8(5) . . ?
C23 C22 C21 118.3(6) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C5A C6A C7A 118.7(6) . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A H6A 120.6 . . ?
C3A C2A C1A 117.4(6) . . ?
C3A C2A H2A 121.3 . . ?
C1A C2A H2A 121.3 . . ?
N3 C14 C13 121.6(7) . . ?
N3 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C6A C5A C4A 120.9(5) . . ?
C6A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
N5A C21A C22A 122.9(6) . . ?
N5A C21A C20A 116.3(5) . . ?
C22A C21A C20A 120.8(6) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C22 C23 C24 119.9(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
N4 C19 C18 122.4(8) . . ?
N4 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
N5 C25 C24 122.9(6) . . ?
N5 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C18A C17A C16A 118.8(6) . . ?
C18A C17A H17A 120.6 . . ?
C16A C17A H17A 120.6 . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C27A C28A C29A 119.4(6) . . ?
C27A C28A H28A 120.3 . . ?
C29A C28A H28A 120.3 . . ?
C30A C29A C28A 118.5(6) . . ?
C30A C29A H29A 120.7 . . ?
C28A C29A H29A 120.7 . . ?
C12 C13 C14 119.3(7) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C10 C11 C12 117.4(7) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C25 C24 C23 118.0(6) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
O2 C32 C31 101.2(5) . . ?
O2 C32 C36 108.5(5) . . ?
C31 C32 C36 116.2(6) . . ?
O2 C32 C35 107.3(6) . . ?
C31 C32 C35 113.8(7) . . ?
C36 C32 C35 109.2(6) . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N5A C25A C24A 121.3(7) . . ?
N5A C25A H25A 119.3 . . ?
C24A C25A H25A 119.3 . . ?
C33A C31A O1A 111.8(7) . . ?
C33A C31A C32A 124.6(8) . . ?
O1A C31A C32A 105.3(5) . . ?
C33A C31A C34A 104.0(9) . . ?
O1A C31A C34A 103.5(6) . . ?
C32A C31A C34A 105.5(7) . . ?
O1 C31 C32 103.5(5) . . ?
O1 C31 C33 107.9(6) . . ?
C32 C31 C33 116.0(7) . . ?
O1 C31 C34 106.1(5) . . ?
C32 C31 C34 113.6(6) . . ?
C33 C31 C34 109.0(7) . . ?
C21A C22A C23A 118.0(8) . . ?
C21A C22A H22A 121.0 . . ?
C23A C22A H22A 121.0 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
O2A C32A C35A 110.0(6) . . ?
O2A C32A C36A 105.7(6) . . ?
C35A C32A C36A 111.2(7) . . ?
O2A C32A C31A 101.6(5) . . ?
C35A C32A C31A 118.0(7) . . ?
C36A C32A C31A 109.3(7) . . ?
C23A C24A C25A 119.1(6) . . ?
C23A C24A H24A 120.5 . . ?
C25A C24A H24A 120.5 . . ?
O1 B1 O2 109.7(5) . . ?
O1 B1 Cu1 122.4(4) . . ?
O2 B1 Cu1 115.9(5) . . ?
O1 B1 Cu2 117.6(4) . . ?
O2 B1 Cu2 118.5(4) . . ?
Cu1 B1 Cu2 67.44(18) . . ?
O1A B1A O2A 108.9(5) . . ?
O1A B1A Cu2A 118.3(5) . . ?
O2A B1A Cu2A 120.5(4) . . ?
O1A B1A Cu1A 116.4(4) . . ?
O2A B1A Cu1A 120.0(5) . . ?
Cu2A B1A Cu1A 68.1(2) . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C24A C23A C22A 119.4(7) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C16 C17 116.2(9) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C17 C16 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C32A C36A H36D 109.5 . . ?
C32A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C32A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
S2 N7 S1 122.7(5) . . ?
O3 S1 O4 121.0(5) . . ?
O3 S1 N7 100.8(5) . . ?
O4 S1 N7 119.5(5) . . ?
O3 S1 C37 103.9(4) . . ?
O4 S1 C37 105.1(5) . . ?
N7 S1 C37 104.6(4) . . ?
F5 C37 F3 112.4(9) . . ?
F5 C37 F4 109.8(8) . . ?
F3 C37 F4 104.6(8) . . ?
F5 C37 S1 110.2(6) . . ?
F3 C37 S1 109.6(6) . . ?
F4 C37 S1 110.1(6) . . ?
O5 S2 O6 118.6(5) . . ?
O5 S2 N7 110.0(5) . . ?
O6 S2 N7 117.4(4) . . ?
O5 S2 C38 101.9(5) . . ?
O6 S2 C38 104.0(4) . . ?
N7 S2 C38 101.8(4) . . ?
F7 C38 F6 108.5(8) . . ?
F7 C38 F8 107.4(8) . . ?
F6 C38 F8 105.7(9) . . ?
F7 C38 S2 112.7(7) . . ?
F6 C38 S2 112.0(6) . . ?
F8 C38 S2 110.3(7) . . ?
S2A N7A S1A 126.1(12) . . ?
O4A S1A O3 113.7(12) . . ?
O4A S1A N7A 102.9(11) . . ?
O3 S1A N7A 132.0(12) . . ?
O4A S1A C37A 99.7(11) . . ?
O3 S1A C37A 104.5(10) . . ?
N7A S1A C37A 98.6(10) . . ?
F5A C37A F3A 105.1(16) . . ?
F5A C37A F4A 111.7(16) . . ?
F3A C37A F4A 104.6(16) . . ?
F5A C37A S1A 111.9(13) . . ?
F3A C37A S1A 109.9(13) . . ?
F4A C37A S1A 113.1(13) . . ?
O5A S2A O6A 119.1(11) . . ?
O5A S2A N7A 115.5(10) . . ?
O6A S2A N7A 109.3(11) . . ?
O5A S2A C38A 103.3(11) . . ?
O6A S2A C38A 103.1(10) . . ?
N7A S2A C38A 104.5(10) . . ?
F7A C38A F6A 110.2(15) . . ?
F7A C38A F8A 108.3(15) . . ?
F6A C38A F8A 103.8(16) . . ?
F7A C38A S2A 111.4(13) . . ?
F6A C38A S2A 110.8(12) . . ?
F8A C38A S2A 112.1(13) . . ?
S2' N7' S1' 157(2) . . ?
O4' S1' O3 118.5(17) . . ?
O4' S1' N7' 115.7(18) . . ?
O3 S1' N7' 113.6(14) . . ?
O4' S1' C37' 102.2(17) . . ?
O3 S1' C37' 99.5(10) . . ?
N7' S1' C37' 103.6(16) . . ?
F5' C37' F4' 111(2) . . ?
F5' C37' F3' 111(2) . . ?
F4' C37' F3' 106(2) . . ?
F5' C37' S1' 106.7(18) . . ?
F4' C37' S1' 113.6(19) . . ?
F3' C37' S1' 108.9(18) . . ?
S2B N7B S1B 129.5(6) . . ?
O4B S1B O3A 123.4(6) . . ?
O4B S1B N7B 115.1(5) . . ?
O3A S1B N7B 102.7(4) . . ?
O4B S1B C37B 108.2(5) . . ?
O3A S1B C37B 105.2(4) . . ?
N7B S1B C37B 99.3(5) . . ?
F4B C37B F5B 116.9(10) . . ?
F4B C37B F3B 107.0(9) . . ?
F5B C37B F3B 108.2(9) . . ?
F4B C37B S1B 109.7(8) . . ?
F5B C37B S1B 109.3(7) . . ?
F3B C37B S1B 105.0(7) . . ?
O5B S2B O6B 115.1(6) . . ?
O5B S2B N7B 115.9(6) . . ?
O6B S2B N7B 118.6(5) . . ?
O5B S2B C38B 105.0(6) . . ?
O6B S2B C38B 102.4(5) . . ?
N7B S2B C38B 95.1(6) . . ?
F6B C38B F8B 113.8(9) . . ?
F6B C38B F7B 110.3(10) . . ?
F8B C38B F7B 111.0(10) . . ?
F6B C38B S2B 106.2(8) . . ?
F8B C38B S2B 110.6(7) . . ?
F7B C38B S2B 104.4(8) . . ?
S2C N7C S1C 115.0(7) . . ?
O4C S1C O3B 122.5(11) . . ?
O4C S1C N7C 109.8(9) . . ?
O3B S1C N7C 122.8(8) . . ?
O4C S1C C37C 102.8(11) . . ?
O3B S1C C37C 97.7(11) . . ?
N7C S1C C37C 91.5(7) . . ?
F5C C37C F3C 106.8(15) . . ?
F5C C37C F4C 108.6(16) . . ?
F3C C37C F4C 108.6(16) . . ?
F5C C37C S1C 111.0(15) . . ?
F3C C37C S1C 110.8(12) . . ?
F4C C37C S1C 110.9(12) . . ?
O5C S2C O6C 118.5(8) . . ?
O5C S2C N7C 113.2(7) . . ?
O6C S2C N7C 110.0(8) . . ?
O5C S2C C38C 108.3(6) . . ?
O6C S2C C38C 105.5(6) . . ?
N7C S2C C38C 99.2(6) . . ?
F8C C38C F9C 112.0(10) . . ?
F8C C38C F7C 105.1(13) . . ?
F9C C38C F7C 105.3(14) . . ?
F8C C38C S2C 112.6(8) . . ?
F9C C38C S2C 113.0(10) . . ?
F7C C38C S2C 108.1(9) . . ?
C41 O7 C40 104.7(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O7 C41 C42 108.1(12) . . ?
O7 C41 H41A 110.1 . . ?
C42 C41 H41A 110.1 . . ?
O7 C41 H41B 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O7 C40 C39 109.9(17) . . ?
O7 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
O7 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N6 2.082(4) . ?
Cu2 N2 2.089(4) . ?
Cu2 B1 2.089(6) . ?
Cu2 N5 2.108(4) . ?
Cu2 Cu1 2.3189(10) . ?
Cu1 N3 2.073(4) . ?
Cu1 N1 2.084(4) . ?
Cu1 B1 2.089(6) . ?
Cu1 N4 2.099(5) . ?
Cu1A B1A 2.080(6) . ?
Cu1A N1A 2.081(4) . ?
Cu1A N3A 2.096(4) . ?
Cu1A N4A 2.110(4) . ?
Cu1A Cu2A 2.3255(11) . ?
Cu2A B1A 2.075(6) . ?
Cu2A N2A 2.078(4) . ?
Cu2A N6A 2.087(5) . ?
Cu2A N5A 2.119(5) . ?
F1A C9A 1.393(6) . ?
F2 C20 1.397(6) . ?
F2A C20A 1.391(6) . ?
F1 C9 1.390(6) . ?
O1A B1A 1.404(7) . ?
O1A C31A 1.442(7) . ?
N1 C1 1.326(7) . ?
N1 C8 1.361(6) . ?
N2 C7 1.309(6) . ?
N2 C8 1.370(6) . ?
O2 B1 1.406(8) . ?
O2 C32 1.446(7) . ?
O2A B1A 1.409(9) . ?
O2A C32A 1.455(7) . ?
N1A C1A 1.301(7) . ?
N1A C8A 1.361(7) . ?
N4A C15A 1.342(7) . ?
N4A C19A 1.345(7) . ?
N3 C10 1.328(7) . ?
N3 C14 1.346(7) . ?
N6 C26 1.332(6) . ?
N6 C30 1.335(6) . ?
N3A C10A 1.329(7) . ?
N3A C14A 1.356(6) . ?
O1 B1 1.380(8) . ?
O1 C31 1.493(7) . ?
N5 C25 1.330(7) . ?
N5 C21 1.340(7) . ?
N4 C15 1.333(8) . ?
N4 C19 1.337(7) . ?
N2A C7A 1.336(7) . ?
N2A C8A 1.351(8) . ?
N6A C30A 1.340(8) . ?
N6A C26A 1.354(7) . ?
N5A C21A 1.331(8) . ?
N5A C25A 1.330(7) . ?
C8 C4 1.399(6) . ?
C1A C2A 1.416(7) . ?
C1A C9A 1.535(7) . ?
C4 C3 1.406(7) . ?
C4 C5 1.425(7) . ?
C9A C10A 1.534(7) . ?
C9A C15A 1.540(7) . ?
C15A C16A 1.374(7) . ?
C20 C21 1.518(8) . ?
C20 C7 1.527(7) . ?
C20 C26 1.549(7) . ?
C7 C6 1.418(7) . ?
C10A C11A 1.390(7) . ?
C5 C6 1.351(7) . ?
C5 H5 0.9500 . ?
C26 C27 1.380(8) . ?
C1 C2 1.397(8) . ?
C1 C9 1.534(8) . ?
C30 C29 1.371(8) . ?
C30 H30 0.9500 . ?
C10 C11 1.391(8) . ?
C10 C9 1.534(8) . ?
C8A C4A 1.415(7) . ?
C21 C22 1.392(7) . ?
C14A C13A 1.380(8) . ?
C14A H14A 0.9500 . ?
C7A C6A 1.410(8) . ?
C7A C20A 1.511(10) . ?
C16A C17A 1.397(8) . ?
C16A H16A 0.9500 . ?
C27A C28A 1.377(9) . ?
C27A C26A 1.382(8) . ?
C27A H27A 0.9500 . ?
C6 H6 0.9500 . ?
C27 C28 1.381(8) . ?
C27 H27 0.9500 . ?
C30A C29A 1.379(8) . ?
C30A H30A 0.9500 . ?
C11A C12A 1.390(8) . ?
C11A H11A 0.9500 . ?
C29 C28 1.385(9) . ?
C29 H29 0.9500 . ?
C3 C2 1.362(8) . ?
C3 H3 0.9500 . ?
C26A C20A 1.525(9) . ?
C19A C18A 1.387(8) . ?
C19A H19A 0.9500 . ?
C13A C12A 1.363(9) . ?
C13A H13A 0.9500 . ?
C12A H12A 0.9500 . ?
C15 C16 1.385(9) . ?
C15 C9 1.527(9) . ?
C18A C17A 1.383(9) . ?
C18A H18A 0.9500 . ?
C3A C2A 1.379(9) . ?
C3A C4A 1.391(9) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.425(9) . ?
C20A C21A 1.538(7) . ?
C22 C23 1.381(9) . ?
C22 H22 0.9500 . ?
C6A C5A 1.333(10) . ?
C6A H6A 0.9500 . ?
C2A H2A 0.9500 . ?
C14 C13 1.399(9) . ?
C14 H14 0.9500 . ?
C5A H5A 0.9500 . ?
C21A C22A 1.376(9) . ?
C2 H2 0.9500 . ?
C23 C24 1.384(11) . ?
C23 H23 0.9500 . ?
C19 C18 1.391(10) . ?
C19 H19 0.9500 . ?
C25 C24 1.378(9) . ?
C25 H25 0.9500 . ?
C17A H17A 0.9500 . ?
C28 H28 0.9500 . ?
C28A C29A 1.381(9) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C13 C12 1.336(12) . ?
C13 H13 0.9500 . ?
C11 C12 1.408(12) . ?
C11 H11 0.9500 . ?
C24 H24 0.9500 . ?
C32 C31 1.502(11) . ?
C32 C36 1.517(8) . ?
C32 C35 1.536(10) . ?
C12 H12 0.9500 . ?
C25A C24A 1.392(11) . ?
C25A H25A 0.9500 . ?
C31A C33A 1.415(11) . ?
C31A C32A 1.539(10) . ?
C31A C34A 1.632(13) . ?
C31 C33 1.524(10) . ?
C31 C34 1.535(11) . ?
C22A C23A 1.384(10) . ?
C22A H22A 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18 C17 1.328(13) . ?
C18 H18 0.9500 . ?
C32A C35A 1.477(11) . ?
C32A C36A 1.534(12) . ?
C24A C23A 1.370(13) . ?
C24A H24A 0.9500 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C23A H23A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 C17 1.423(13) . ?
C16 H16 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C17 H17 0.9500 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
N7 S2 1.540(7) . ?
N7 S1 1.585(7) . ?
S1 O3 1.390(7) . ?
S1 O4 1.398(7) . ?
S1 C37 1.829(8) . ?
O3 S1' 1.457(12) . ?
O3 S1A 1.465(13) . ?
C37 F5 1.291(10) . ?
C37 F3 1.323(10) . ?
C37 F4 1.337(10) . ?
S2 O5 1.408(6) . ?
S2 O6 1.423(7) . ?
S2 C38 1.808(9) . ?
C38 F7 1.321(11) . ?
C38 F6 1.346(10) . ?
C38 F8 1.376(10) . ?
N7A S2A 1.527(13) . ?
N7A S1A 1.621(14) . ?
S1A O4A 1.439(14) . ?
S1A C37A 1.826(14) . ?
C37A F5A 1.308(15) . ?
C37A F3A 1.315(15) . ?
C37A F4A 1.335(16) . ?
S2A O5A 1.398(13) . ?
S2A O6A 1.427(12) . ?
S2A C38A 1.765(14) . ?
C38A F7A 1.318(15) . ?
C38A F6A 1.344(15) . ?
C38A F8A 1.373(16) . ?
N7' S2' 1.529(9) . ?
N7' S1' 1.631(13) . ?
S1' O4' 1.398(15) . ?
S1' C37' 1.818(15) . ?
C37' F5' 1.304(17) . ?
C37' F4' 1.329(18) . ?
C37' F3' 1.331(17) . ?
N7B S2B 1.593(8) . ?
N7B S1B 1.640(8) . ?
S1B O4B 1.366(7) . ?
S1B O3A 1.399(7) . ?
S1B C37B 1.803(9) . ?
C37B F4B 1.315(12) . ?
C37B F5B 1.325(11) . ?
C37B F3B 1.352(12) . ?
S2B O5B 1.371(8) . ?
S2B O6B 1.475(8) . ?
S2B C38B 1.788(11) . ?
C38B F6B 1.333(11) . ?
C38B F8B 1.381(12) . ?
C38B F7B 1.386(13) . ?
N7C S2C 1.533(10) . ?
N7C S1C 1.666(11) . ?
S1C O4C 1.394(11) . ?
S1C O3B 1.415(11) . ?
S1C C37C 1.829(14) . ?
C37C F5C 1.283(15) . ?
C37C F3C 1.318(15) . ?
C37C F4C 1.344(16) . ?
S2C O5C 1.409(9) . ?
S2C O6C 1.453(10) . ?
S2C C38C 1.755(10) . ?
C38C F8C 1.322(12) . ?
C38C F9C 1.325(17) . ?
C38C F7C 1.337(13) . ?
O7 C41 1.409(14) . ?
O7 C40 1.412(13) . ?
C42 C41 1.493(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40 C39 1.477(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C8 N2 -177.9(4) . . . . ?
Cu1 N1 C8 N2 7.2(5) . . . . ?
C1 N1 C8 C4 1.7(7) . . . . ?
Cu1 N1 C8 C4 -173.2(3) . . . . ?
C7 N2 C8 N1 179.5(4) . . . . ?
Cu2 N2 C8 N1 -7.7(5) . . . . ?
C7 N2 C8 C4 -0.1(7) . . . . ?
Cu2 N2 C8 C4 172.8(3) . . . . ?
C8A N1A C1A C2A -1.8(7) . . . . ?
Cu1A N1A C1A C2A -177.4(4) . . . . ?
C8A N1A C1A C9A 177.8(4) . . . . ?
Cu1A N1A C1A C9A 2.2(6) . . . . ?
N1 C8 C4 C3 -1.1(7) . . . . ?
N2 C8 C4 C3 178.4(4) . . . . ?
N1 C8 C4 C5 178.6(4) . . . . ?
N2 C8 C4 C5 -1.9(7) . . . . ?
N1A C1A C9A F1A 178.8(4) . . . . ?
C2A C1A C9A F1A -1.6(6) . . . . ?
N1A C1A C9A C10A -64.2(6) . . . . ?
C2A C1A C9A C10A 115.4(5) . . . . ?
N1A C1A C9A C15A 61.9(5) . . . . ?
C2A C1A C9A C15A -118.4(5) . . . . ?
C19A N4A C15A C16A 0.5(7) . . . . ?
Cu1A N4A C15A C16A -177.6(4) . . . . ?
C19A N4A C15A C9A -178.9(4) . . . . ?
Cu1A N4A C15A C9A 3.0(5) . . . . ?
F1A C9A C15A N4A 178.1(4) . . . . ?
C10A C9A C15A N4A 61.4(6) . . . . ?
C1A C9A C15A N4A -64.4(5) . . . . ?
F1A C9A C15A C16A -1.3(6) . . . . ?
C10A C9A C15A C16A -118.0(5) . . . . ?
C1A C9A C15A C16A 116.2(5) . . . . ?
C8 N2 C7 C6 2.0(7) . . . . ?
Cu2 N2 C7 C6 -171.0(4) . . . . ?
C8 N2 C7 C20 -177.7(4) . . . . ?
Cu2 N2 C7 C20 9.3(5) . . . . ?
F2 C20 C7 N2 174.8(4) . . . . ?
C21 C20 C7 N2 57.6(5) . . . . ?
C26 C20 C7 N2 -69.1(6) . . . . ?
F2 C20 C7 C6 -4.9(6) . . . . ?
C21 C20 C7 C6 -122.2(5) . . . . ?
C26 C20 C7 C6 111.2(5) . . . . ?
C14A N3A C10A C11A 1.8(7) . . . . ?
Cu1A N3A C10A C11A 179.5(4) . . . . ?
C14A N3A C10A C9A -177.5(4) . . . . ?
Cu1A N3A C10A C9A 0.3(5) . . . . ?
F1A C9A C10A N3A 179.7(4) . . . . ?
C1A C9A C10A N3A 62.3(5) . . . . ?
C15A C9A C10A N3A -64.0(6) . . . . ?
F1A C9A C10A C11A 0.4(6) . . . . ?
C1A C9A C10A C11A -116.9(5) . . . . ?
C15A C9A C10A C11A 116.7(5) . . . . ?
C8 C4 C5 C6 2.0(7) . . . . ?
C3 C4 C5 C6 -178.4(5) . . . . ?
C30 N6 C26 C27 -1.2(7) . . . . ?
Cu2 N6 C26 C27 -179.0(4) . . . . ?
C30 N6 C26 C20 179.0(4) . . . . ?
Cu2 N6 C26 C20 1.2(6) . . . . ?
F2 C20 C26 N6 179.0(4) . . . . ?
C21 C20 C26 N6 -64.1(6) . . . . ?
C7 C20 C26 N6 62.7(6) . . . . ?
F2 C20 C26 C27 -0.7(7) . . . . ?
C21 C20 C26 C27 116.2(6) . . . . ?
C7 C20 C26 C27 -117.1(5) . . . . ?
C8 N1 C1 C2 -0.6(8) . . . . ?
Cu1 N1 C1 C2 174.4(4) . . . . ?
C8 N1 C1 C9 -178.3(4) . . . . ?
Cu1 N1 C1 C9 -3.2(6) . . . . ?
C26 N6 C30 C29 0.3(8) . . . . ?
Cu2 N6 C30 C29 177.9(4) . . . . ?
C14 N3 C10 C11 -0.5(8) . . . . ?
Cu1 N3 C10 C11 180.0(4) . . . . ?
C14 N3 C10 C9 177.1(5) . . . . ?
Cu1 N3 C10 C9 -2.4(6) . . . . ?
C7A N2A C8A N1A 178.7(4) . . . . ?
Cu2A N2A C8A N1A 5.0(6) . . . . ?
C7A N2A C8A C4A -1.7(7) . . . . ?
Cu2A N2A C8A C4A -175.4(4) . . . . ?
C1A N1A C8A N2A -179.6(4) . . . . ?
Cu1A N1A C8A N2A -4.1(6) . . . . ?
C1A N1A C8A C4A 0.8(7) . . . . ?
Cu1A N1A C8A C4A 176.3(4) . . . . ?
C25 N5 C21 C22 1.7(7) . . . . ?
Cu2 N5 C21 C22 -171.0(4) . . . . ?
C25 N5 C21 C20 -178.2(5) . . . . ?
Cu2 N5 C21 C20 9.2(5) . . . . ?
F2 C20 C21 N5 173.5(4) . . . . ?
C7 C20 C21 N5 -69.2(5) . . . . ?
C26 C20 C21 N5 56.9(6) . . . . ?
F2 C20 C21 C22 -6.3(6) . . . . ?
C7 C20 C21 C22 110.9(5) . . . . ?
C26 C20 C21 C22 -122.9(5) . . . . ?
C10A N3A C14A C13A -0.1(7) . . . . ?
Cu1A N3A C14A C13A -177.7(3) . . . . ?
C8A N2A C7A C6A 0.3(8) . . . . ?
Cu2A N2A C7A C6A 174.3(4) . . . . ?
C8A N2A C7A C20A -178.0(4) . . . . ?
Cu2A N2A C7A C20A -4.1(6) . . . . ?
N4A C15A C16A C17A -0.7(8) . . . . ?
C9A C15A C16A C17A 178.6(5) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
N2 C7 C6 C5 -1.9(7) . . . . ?
C20 C7 C6 C5 177.8(4) . . . . ?
N6 C26 C27 C28 1.5(8) . . . . ?
C20 C26 C27 C28 -178.8(5) . . . . ?
C26A N6A C30A C29A 1.1(8) . . . . ?
Cu2A N6A C30A C29A -177.6(4) . . . . ?
N3A C10A C11A C12A -2.3(7) . . . . ?
C9A C10A C11A C12A 176.9(4) . . . . ?
N6 C30 C29 C28 0.4(9) . . . . ?
C8 C4 C3 C2 -0.5(8) . . . . ?
C5 C4 C3 C2 179.8(5) . . . . ?
C30A N6A C26A C27A -2.2(8) . . . . ?
Cu2A N6A C26A C27A 176.6(4) . . . . ?
C30A N6A C26A C20A 175.6(5) . . . . ?
Cu2A N6A C26A C20A -5.6(6) . . . . ?
C28A C27A C26A N6A 1.9(9) . . . . ?
C28A C27A C26A C20A -175.8(5) . . . . ?
C15A N4A C19A C18A 0.0(7) . . . . ?
Cu1A N4A C19A C18A 177.9(4) . . . . ?
N3A C14A C13A C12A -1.0(7) . . . . ?
C14A C13A C12A C11A 0.4(7) . . . . ?
C10A C11A C12A C13A 1.2(7) . . . . ?
C19 N4 C15 C16 -1.3(9) . . . . ?
Cu1 N4 C15 C16 179.9(5) . . . . ?
C19 N4 C15 C9 179.5(5) . . . . ?
Cu1 N4 C15 C9 0.7(6) . . . . ?
N4A C19A C18A C17A -0.1(8) . . . . ?
N4 C15 C9 F1 178.7(5) . . . . ?
C16 C15 C9 F1 -0.6(8) . . . . ?
N4 C15 C9 C1 -64.1(6) . . . . ?
C16 C15 C9 C1 116.7(6) . . . . ?
N4 C15 C9 C10 62.7(6) . . . . ?
C16 C15 C9 C10 -116.5(6) . . . . ?
N1 C1 C9 F1 -176.2(5) . . . . ?
C2 C1 C9 F1 6.1(8) . . . . ?
N1 C1 C9 C15 65.6(6) . . . . ?
C2 C1 C9 C15 -112.1(6) . . . . ?
N1 C1 C9 C10 -59.5(6) . . . . ?
C2 C1 C9 C10 122.7(6) . . . . ?
N3 C10 C9 F1 -179.4(4) . . . . ?
C11 C10 C9 F1 -1.8(7) . . . . ?
N3 C10 C9 C15 -62.0(6) . . . . ?
C11 C10 C9 C15 115.7(6) . . . . ?
N3 C10 C9 C1 63.4(6) . . . . ?
C11 C10 C9 C1 -118.9(6) . . . . ?
C2A C3A C4A C8A -2.0(8) . . . . ?
C2A C3A C4A C5A 178.3(5) . . . . ?
N2A C8A C4A C3A -178.5(5) . . . . ?
N1A C8A C4A C3A 1.1(7) . . . . ?
N2A C8A C4A C5A 1.2(7) . . . . ?
N1A C8A C4A C5A -179.2(5) . . . . ?
N2A C7A C20A F2A -176.9(4) . . . . ?
C6A C7A C20A F2A 4.7(7) . . . . ?
N2A C7A C20A C26A -59.2(6) . . . . ?
C6A C7A C20A C26A 122.5(5) . . . . ?
N2A C7A C20A C21A 66.3(6) . . . . ?
C6A C7A C20A C21A -112.1(6) . . . . ?
N6A C26A C20A F2A -176.2(5) . . . . ?
C27A C26A C20A F2A 1.6(8) . . . . ?
N6A C26A C20A C7A 65.1(6) . . . . ?
C27A C26A C20A C7A -117.1(6) . . . . ?
N6A C26A C20A C21A -60.3(7) . . . . ?
C27A C26A C20A C21A 117.5(6) . . . . ?
N5 C21 C22 C23 -0.7(8) . . . . ?
C20 C21 C22 C23 179.1(5) . . . . ?
N2A C7A C6A C5A 1.5(8) . . . . ?
C20A C7A C6A C5A 179.8(5) . . . . ?
C4A C3A C2A C1A 1.1(8) . . . . ?
N1A C1A C2A C3A 0.9(8) . . . . ?
C9A C1A C2A C3A -178.7(5) . . . . ?
C10 N3 C14 C13 -0.1(8) . . . . ?
Cu1 N3 C14 C13 179.4(4) . . . . ?
C7A C6A C5A C4A -2.0(9) . . . . ?
C3A C4A C5A C6A -179.6(5) . . . . ?
C8A C4A C5A C6A 0.7(8) . . . . ?
C25A N5A C21A C22A 1.7(10) . . . . ?
Cu2A N5A C21A C22A -177.9(6) . . . . ?
C25A N5A C21A C20A -179.3(6) . . . . ?
Cu2A N5A C21A C20A 1.0(8) . . . . ?
F2A C20A C21A N5A 178.5(6) . . . . ?
C7A C20A C21A N5A -64.1(7) . . . . ?
C26A C20A C21A N5A 63.0(7) . . . . ?
F2A C20A C21A C22A -2.6(9) . . . . ?
C7A C20A C21A C22A 114.9(7) . . . . ?
C26A C20A C21A C22A -118.0(7) . . . . ?
C4 C3 C2 C1 1.5(9) . . . . ?
N1 C1 C2 C3 -1.0(9) . . . . ?
C9 C1 C2 C3 176.5(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C15 N4 C19 C18 2.7(9) . . . . ?
Cu1 N4 C19 C18 -178.6(5) . . . . ?
C21 N5 C25 C24 -0.9(8) . . . . ?
Cu2 N5 C25 C24 171.1(4) . . . . ?
C19A C18A C17A C16A -0.1(8) . . . . ?
C15A C16A C17A C18A 0.5(8) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
C30 C29 C28 C27 -0.2(9) . . . . ?
C26A C27A C28A C29A -0.4(8) . . . . ?
N6A C30A C29A C28A 0.2(8) . . . . ?
C27A C28A C29A C30A -0.6(8) . . . . ?
N3 C14 C13 C12 0.7(9) . . . . ?
N3 C10 C11 C12 0.5(9) . . . . ?
C9 C10 C11 C12 -177.0(5) . . . . ?
N5 C25 C24 C23 -0.8(9) . . . . ?
C22 C23 C24 C25 1.7(9) . . . . ?
B1 O2 C32 C31 26.4(6) . . . . ?
B1 O2 C32 C36 149.1(6) . . . . ?
B1 O2 C32 C35 -93.0(7) . . . . ?
C14 C13 C12 C11 -0.7(9) . . . . ?
C10 C11 C12 C13 0.1(9) . . . . ?
C21A N5A C25A C24A -1.1(10) . . . . ?
Cu2A N5A C25A C24A 178.5(5) . . . . ?
B1A O1A C31A C33A 157.7(9) . . . . ?
B1A O1A C31A C32A 19.6(7) . . . . ?
B1A O1A C31A C34A -90.9(6) . . . . ?
B1 O1 C31 C32 28.2(6) . . . . ?
B1 O1 C31 C33 151.7(7) . . . . ?
B1 O1 C31 C34 -91.7(6) . . . . ?
O2 C32 C31 O1 -32.5(6) . . . . ?
C36 C32 C31 O1 -149.7(5) . . . . ?
C35 C32 C31 O1 82.2(6) . . . . ?
O2 C32 C31 C33 -150.4(6) . . . . ?
C36 C32 C31 C33 92.4(8) . . . . ?
C35 C32 C31 C33 -35.8(9) . . . . ?
O2 C32 C31 C34 82.2(6) . . . . ?
C36 C32 C31 C34 -35.0(7) . . . . ?
C35 C32 C31 C34 -163.2(6) . . . . ?
N5A C21A C22A C23A -1.7(11) . . . . ?
C20A C21A C22A C23A 179.4(7) . . . . ?
N4 C19 C18 C17 -2.4(11) . . . . ?
B1A O2A C32A C35A 145.8(6) . . . . ?
B1A O2A C32A C36A -94.1(8) . . . . ?
B1A O2A C32A C31A 20.1(7) . . . . ?
C33A C31A C32A O2A -154.8(9) . . . . ?
O1A C31A C32A O2A -23.7(7) . . . . ?
C34A C31A C32A O2A 85.4(6) . . . . ?
C33A C31A C32A C35A 84.9(11) . . . . ?
O1A C31A C32A C35A -144.0(6) . . . . ?
C34A C31A C32A C35A -34.9(8) . . . . ?
C33A C31A C32A C36A -43.4(11) . . . . ?
O1A C31A C32A C36A 87.7(7) . . . . ?
C34A C31A C32A C36A -163.1(7) . . . . ?
N5A C25A C24A C23A 0.5(11) . . . . ?
C31 O1 B1 O2 -12.2(7) . . . . ?
C31 O1 B1 Cu1 -153.2(5) . . . . ?
C31 O1 B1 Cu2 127.2(5) . . . . ?
C32 O2 B1 O1 -9.5(7) . . . . ?
C32 O2 B1 Cu1 134.3(4) . . . . ?
C32 O2 B1 Cu2 -148.5(4) . . . . ?
C31A O1A B1A O2A -7.3(7) . . . . ?
C31A O1A B1A Cu2A 135.2(5) . . . . ?
C31A O1A B1A Cu1A -146.7(5) . . . . ?
C32A O2A B1A O1A -9.1(7) . . . . ?
C32A O2A B1A Cu2A -150.5(5) . . . . ?
C32A O2A B1A Cu1A 128.7(5) . . . . ?
C25A C24A C23A C22A -0.5(12) . . . . ?
C21A C22A C23A C24A 1.1(12) . . . . ?
N4 C15 C16 C17 -0.5(10) . . . . ?
C9 C15 C16 C17 178.7(6) . . . . ?
C19 C18 C17 C16 0.5(12) . . . . ?
C15 C16 C17 C18 0.9(12) . . . . ?
S2 N7 S1 O3 147.6(5) . . . . ?
S2 N7 S1 O4 12.4(8) . . . . ?
S2 N7 S1 C37 -104.8(6) . . . . ?
O3 S1 C37 F5 171.6(7) . . . . ?
O4 S1 C37 F5 -60.4(8) . . . . ?
N7 S1 C37 F5 66.4(8) . . . . ?
O3 S1 C37 F3 -64.2(8) . . . . ?
O4 S1 C37 F3 63.8(8) . . . . ?
N7 S1 C37 F3 -169.5(7) . . . . ?
O3 S1 C37 F4 50.4(8) . . . . ?
O4 S1 C37 F4 178.4(7) . . . . ?
N7 S1 C37 F4 -54.9(8) . . . . ?
S1 N7 S2 O5 164.8(6) . . . . ?
S1 N7 S2 O6 25.0(8) . . . . ?
S1 N7 S2 C38 -87.7(7) . . . . ?
O5 S2 C38 F7 47.2(8) . . . . ?
O6 S2 C38 F7 171.0(7) . . . . ?
N7 S2 C38 F7 -66.5(8) . . . . ?
O5 S2 C38 F6 169.8(8) . . . . ?
O6 S2 C38 F6 -66.4(8) . . . . ?
N7 S2 C38 F6 56.1(8) . . . . ?
O5 S2 C38 F8 -72.8(9) . . . . ?
O6 S2 C38 F8 51.0(8) . . . . ?
N7 S2 C38 F8 173.5(7) . . . . ?
S2A N7A S1A O4A -166.1(15) . . . . ?
S2A N7A S1A O3 -27(2) . . . . ?
S2A N7A S1A C37A 91.9(16) . . . . ?
O4A S1A C37A F5A -39.8(18) . . . . ?
O3 S1A C37A F5A -157.5(15) . . . . ?
N7A S1A C37A F5A 64.9(18) . . . . ?
O4A S1A C37A F3A 76.5(17) . . . . ?
O3 S1A C37A F3A -41.2(17) . . . . ?
N7A S1A C37A F3A -178.8(15) . . . . ?
O4A S1A C37A F4A -167.1(16) . . . . ?
O3 S1A C37A F4A 75.2(16) . . . . ?
N7A S1A C37A F4A -62.3(17) . . . . ?
S1A N7A S2A O5A -24(2) . . . . ?
S1A N7A S2A O6A -162.0(14) . . . . ?
S1A N7A S2A C38A 88.2(16) . . . . ?
O5A S2A C38A F7A -52.6(16) . . . . ?
O6A S2A C38A F7A 72.0(16) . . . . ?
N7A S2A C38A F7A -173.8(14) . . . . ?
O5A S2A C38A F6A 70.4(16) . . . . ?
O6A S2A C38A F6A -165.0(15) . . . . ?
N7A S2A C38A F6A -50.8(17) . . . . ?
O5A S2A C38A F8A -174.1(14) . . . . ?
O6A S2A C38A F8A -49.5(16) . . . . ?
N7A S2A C38A F8A 64.7(15) . . . . ?
S2' N7' S1' O4' 134(8) . . . . ?
S2' N7' S1' O3 -8(9) . . . . ?
S2' N7' S1' C37' -115(8) . . . . ?
O4' S1' C37' F5' 22(3) . . . . ?
O3 S1' C37' F5' 144(2) . . . . ?
N7' S1' C37' F5' -99(2) . . . . ?
O4' S1' C37' F4' 144(3) . . . . ?
O3 S1' C37' F4' -94(2) . . . . ?
N7' S1' C37' F4' 24(3) . . . . ?
O4' S1' C37' F3' -98(3) . . . . ?
O3 S1' C37' F3' 24(2) . . . . ?
N7' S1' C37' F3' 141(2) . . . . ?
S2B N7B S1B O4B -39.4(11) . . . . ?
S2B N7B S1B O3A -176.1(8) . . . . ?
S2B N7B S1B C37B 75.9(9) . . . . ?
O4B S1B C37B F4B 178.1(9) . . . . ?
O3A S1B C37B F4B -48.4(10) . . . . ?
N7B S1B C37B F4B 57.7(9) . . . . ?
O4B S1B C37B F5B 48.6(10) . . . . ?
O3A S1B C37B F5B -177.8(8) . . . . ?
N7B S1B C37B F5B -71.8(9) . . . . ?
O4B S1B C37B F3B -67.2(8) . . . . ?
O3A S1B C37B F3B 66.3(7) . . . . ?
N7B S1B C37B F3B 172.4(6) . . . . ?
S1B N7B S2B O5B -146.6(8) . . . . ?
S1B N7B S2B O6B -3.2(12) . . . . ?
S1B N7B S2B C38B 104.0(9) . . . . ?
O5B S2B C38B F6B -56.6(10) . . . . ?
O6B S2B C38B F6B -177.2(7) . . . . ?
N7B S2B C38B F6B 62.0(8) . . . . ?
O5B S2B C38B F8B 179.4(9) . . . . ?
O6B S2B C38B F8B 58.8(9) . . . . ?
N7B S2B C38B F8B -62.0(8) . . . . ?
O5B S2B C38B F7B 60.0(10) . . . . ?
O6B S2B C38B F7B -60.6(9) . . . . ?
N7B S2B C38B F7B 178.6(9) . . . . ?
S2C N7C S1C O4C -113.4(12) . . . . ?
S2C N7C S1C O3B 42.3(15) . . . . ?
S2C N7C S1C C37C 142.5(8) . . . . ?
O4C S1C C37C F5C 59.1(15) . . . . ?
O3B S1C C37C F5C -66.7(14) . . . . ?
N7C S1C C37C F5C 169.9(13) . . . . ?
O4C S1C C37C F3C -59.4(16) . . . . ?
O3B S1C C37C F3C 174.8(15) . . . . ?
N7C S1C C37C F3C 51.4(15) . . . . ?
O4C S1C C37C F4C 179.9(14) . . . . ?
O3B S1C C37C F4C 54.1(15) . . . . ?
N7C S1C C37C F4C -69.3(14) . . . . ?
S1C N7C S2C O5C -153.3(7) . . . . ?
S1C N7C S2C O6C -18.1(9) . . . . ?
S1C N7C S2C C38C 92.1(8) . . . . ?
O5C S2C C38C F8C -48.8(11) . . . . ?
O6C S2C C38C F8C -176.6(11) . . . . ?
N7C S2C C38C F8C 69.6(11) . . . . ?
O5C S2C C38C F9C -177.0(11) . . . . ?
O6C S2C C38C F9C 55.2(13) . . . . ?
N7C S2C C38C F9C -58.6(12) . . . . ?
O5C S2C C38C F7C 67.0(14) . . . . ?
O6C S2C C38C F7C -60.9(15) . . . . ?
N7C S2C C38C F7C -174.7(13) . . . . ?
C40 O7 C41 C42 -165.0(17) . . . . ?
C41 O7 C40 C39 -159(2) . . . . ?
